<DIV>Hi Craig,</DIV>
<DIV> </DIV>
<DIV>Yes you are right, we need to consider the LDA+U correction in FeO and NiO. But this is not the reason for the high QTL-B value in my case. Actually, if I started with LDA+U right away after initialization, at the second iteration the program stoped because of too big QTL-B value.<BR></DIV>
<DIV>Best,</DIV>
<DIV> </DIV>
<DIV>Stargmoon</DIV>
<DIV><BR><B><I>Craig Plaisance <cplais2@lsu.edu></I></B> wrote:</DIV>
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<DIV><FONT face=Arial size=2>Since FeO and NiO have localized d-electrons, you may need to use one of the LDA+U methods to get physically relevant results. I don't know if the use of regular DFT would cause the problems you are experiencing or not.</FONT></DIV>
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<DIV style="FONT: 10pt arial">----- Original Message ----- </DIV>
<DIV style="BACKGROUND: #e4e4e4; FONT: 10pt arial; font-color: black"><B>From:</B> <A title=stargmoon@yahoo.com href="mailto:stargmoon@yahoo.com">stargmoon</A> </DIV>
<DIV style="FONT: 10pt arial"><B>To:</B> <A title=Wien@zeus.theochem.tuwien.ac.at href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</A> </DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Tuesday, February 15, 2005 10:49 AM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> [Wien] (1)Energy parameter (2) Core charge leakage</DIV>
<DIV><BR></DIV>
<DIV>Dear Wien developer and community,</DIV>
<DIV> </DIV>
<DIV>When I tried to do calculation on FeO and NiO (NaCl structure) with spin-orbit coupling, I met QTL-B problem by using WIEN2k_05. That is the QTL-B value is greater than 7, the program stops. I tried all instructions described in "WIEN2k-FAQ: The SCF cycle fails after a few iterations" and "-in1new" option, too. However the SCF cycle still fails after 2 iterations because of the QTL-B problem. Could you please give me some suggestions? How can I fix this problem?</DIV>
<DIV> </DIV>
<DIV>I have also another question is about the core charge leakage. According to the WIEN2k-FAQ, I can check <B>:NEC01</B> in case.scf whether too much charge is missing. But when I did this, I found the lines ":NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 33.99989 1.00000" for FeO calculation, but I don't understand what the last column 1.00000 means. Could you please tell me the meaning of 1.00000 here?</DIV>
<DIV> </DIV>
<DIV>Looking forward to your reply! Thanks in advance!</DIV>
<DIV> </DIV>
<DIV>Best,</DIV>
<DIV> </DIV>
<DIV>Stargmoon</DIV>
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